2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one

C8H6Cl4O2 — CID 71370130

IUPAC2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one
SMILESCCC1(O)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H6Cl4O2/c1-2-8(14)6(11)3(9)5(13)4(10)7(8)12/h14H,2H2,1H3
InChIKeyBOFUJDOVTIPKKQ-UHFFFAOYSA-N
MW275.95 g/mol
LogP3.09
Rot. Bonds1

About 2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one

2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one (PubChem CID 71370130) has the molecular formula C8H6Cl4O2 and a molecular weight of 275.95 g/mol. Its IUPAC name is 2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one
PubChem CID71370130
Molecular FormulaC8H6Cl4O2
Molecular Weight275.95 g/mol
Exact Mass273.91
IUPAC Name2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one
SMILESCCC1(O)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H6Cl4O2/c1-2-8(14)6(11)3(9)5(13)4(10)7(8)12/h14H,2H2,1H3
InChIKeyBOFUJDOVTIPKKQ-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.95
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one (CID 71370130) is 2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one is CCC1(O)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.
What is the InChIKey of 2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one?
The InChIKey is BOFUJDOVTIPKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl4O2/c1-2-8(14)6(11)3(9)5(13)4(10)7(8)12/h14H,2H2,1H3.
What are the key properties of 2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one?
2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one has a molecular weight of 275.95 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrachloro-4-ethyl-4-hydroxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 71370130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).